N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide

C23H32N4O4S — CID 11408550

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide
SMILESCN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H32N4O4S/c1-26(22(19-8-4-3-5-9-19)17-27-12-11-21(28)16-27)23(29)15-24-20-10-6-7-18(13-20)14-25-32(2,30)31/h3-10,13,21-22,24-25,28H,11-12,14-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyBLMDGUGNBCFZME-FCHUYYIVSA-N
MW460.60 g/mol
LogP1.41
Rot. Bonds10

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide (PubChem CID 11408550) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide
PubChem CID11408550
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide
SMILESCN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H32N4O4S/c1-26(22(19-8-4-3-5-9-19)17-27-12-11-21(28)16-27)23(29)15-24-20-10-6-7-18(13-20)14-25-32(2,30)31/h3-10,13,21-22,24-25,28H,11-12,14-17H2,1-2H3/t21-,22+/m0/s1
InChIKeyBLMDGUGNBCFZME-FCHUYYIVSA-N
XLogP1.41
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide (CID 11408550) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide is CN(C(=O)CNc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide?
The InChIKey is BLMDGUGNBCFZME-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-26(22(19-8-4-3-5-9-19)17-27-12-11-21(28)16-27)23(29)15-24-20-10-6-7-18(13-20)14-25-32(2,30)31/h3-10,13,21-22,24-25,28H,11-12,14-17H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide has a molecular weight of 460.60 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[3-(methanesulfonamidomethyl)anilino]-N-methylacetamide is sourced from PubChem (CID 11408550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).